2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid

C25H37N3O6S — CID 68811322

IUPAC2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCC(C)n1nc(OCCCCOc2cccc(SC(C)(C)C(=O)O)c2)c(=O)n(C)c1=O
InChIInChI=1S/C25H37N3O6S/c1-6-7-8-12-18(2)28-24(32)27(5)22(29)21(26-28)34-16-10-9-15-33-19-13-11-14-20(17-19)35-25(3,4)23(30)31/h11,13-14,17-18H,6-10,12,15-16H2,1-5H3,(H,30,31)
InChIKeyVSGZCORBBXZWFS-UHFFFAOYSA-N
MW507.65 g/mol
LogP4.28
Rot. Bonds15

About 2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid

2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 68811322) has the molecular formula C25H37N3O6S and a molecular weight of 507.65 g/mol. Its IUPAC name is 2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID68811322
Molecular FormulaC25H37N3O6S
Molecular Weight507.65 g/mol
Exact Mass507.24
IUPAC Name2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCC(C)n1nc(OCCCCOc2cccc(SC(C)(C)C(=O)O)c2)c(=O)n(C)c1=O
InChIInChI=1S/C25H37N3O6S/c1-6-7-8-12-18(2)28-24(32)27(5)22(29)21(26-28)34-16-10-9-15-33-19-13-11-14-20(17-19)35-25(3,4)23(30)31/h11,13-14,17-18H,6-10,12,15-16H2,1-5H3,(H,30,31)
InChIKeyVSGZCORBBXZWFS-UHFFFAOYSA-N
XLogP4.28
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid with MolForge

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Related Compounds

ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate
CID 11856222
2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid
CID 23036063
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate
CID 10022016
2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid
CID 59723825
1-(3-henicosoxyphenyl)ethanone
CID 23127401
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
1,3-dihexadecoxybenzene
CID 12686834
2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid
CID 68820734
3-dodecoxyphenol
CID 15719132
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
CID 125467953

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid (CID 68811322) is 2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid is CCCCCC(C)n1nc(OCCCCOc2cccc(SC(C)(C)C(=O)O)c2)c(=O)n(C)c1=O.
What is the InChIKey of 2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is VSGZCORBBXZWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O6S/c1-6-7-8-12-18(2)28-24(32)27(5)22(29)21(26-28)34-16-10-9-15-33-19-13-11-14-20(17-19)35-25(3,4)23(30)31/h11,13-14,17-18H,6-10,12,15-16H2,1-5H3,(H,30,31).
What are the key properties of 2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid?
2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 507.65 g/mol, XLogP of 4.28, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2-heptan-2-yl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]butoxy]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 68811322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).